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#$Date: 2023-12-18 11:30:15 +0200 (Mon, 18 Dec 2023) $
#$Revision: 1992 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/46/20004697.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Theoretical Crystallography Open Database
# (TCOD), http://www.crystallography.net/tcod/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_20004697
loop_
_publ_author_name
'Reilly, Anthony M.'
'Cooper, Richard I.'
'Adjiman, Claire S.'
'Bhattacharya, Saswata'
'Boese, A. Daniel'
'Brandenburg, Jan Gerit'
'Bygrave, Peter J.'
'Bylsma, Rita'
'Campbell, Josh E.'
'Car, Roberto'
'Case, David H.'
'Chadha, Renu'
'Cole, Jason C.'
'Cosburn, Katherine'
'Cuppen, Herma M.'
'Curtis, Farren'
'Day, Graeme M.'
'DiStasio Jr, Robert A.'
'Dzyabchenko, Alexander'
'van Eijck, Bouke P.'
'Elking, Dennis M.'
'van den Ende, Joost A.'
'Facelli, Julio C.'
'Ferraro, Marta B.'
'Fusti-Molnar, Laszlo'
'Gatsiou, Christina-Anna'
'Gee, Thomas S.'
'de Gelder, René'
'Ghiringhelli, Luca M.'
'Goto, Hitoshi'
'Grimme, Stefan'
'Guo, Rui'
'Hofmann, Detlef W. M.'
'Hoja, Johannes'
'Hylton, Rebecca K.'
'Iuzzolino, Luca'
'Jankiewicz, Wojciech'
'de Jong, Daniël T.'
'Kendrick, John'
'de Klerk, Niek J. J.'
'Ko, Hsin-Yu'
'Kuleshova, Liudmila N.'
'Li, Xiayue'
'Lohani, Sanjaya'
'Leusen, Frank J. J.'
'Lund, Albert M.'
'Lv, Jian'
'Ma, Yanming'
'Marom, Noa'
'Masunov, Artëm E.'
'McCabe, Patrick'
'McMahon, David P.'
'Meekes, Hugo'
'Metz, Michael P.'
'Misquitta, Alston J.'
'Mohamed, Sharmarke'
'Monserrat, Bartomeu'
'Needs, Richard J.'
'Neumann, Marcus A.'
'Nyman, Jonas'
'Obata, Shigeaki'
'Oberhofer, Harald'
'Oganov, Artem R.'
'Orendt, Anita M.'
'Pagola, Gabriel I.'
'Pantelides, Constantinos C.'
'Pickard, Chris J.'
'Podeszwa, Rafal'
'Price, Louise S.'
'Price, Sarah L.'
'Pulido, Angeles'
'Read, Murray G.'
'Reuter, Karsten'
'Schneider, Elia'
'Schober, Christoph'
'Shields, Gregory P.'
'Singh, Pawanpreet'
'Sugden, Isaac J.'
'Szalewicz, Krzysztof'
'Taylor, Christopher R.'
'Tkatchenko, Alexandre'
'Tuckerman, Mark E.'
'Vacarro, Francesca'
'Vasileiadis, Manolis'
'Vazquez-Mayagoitia, Alvaro'
'Vogt, Leslie'
'Wang, Yanchao'
'Watson, Rona E.'
'de Wijs, Gilles A.'
'Yang, Jack'
'Zhu, Qiang'
'Groom, Colin R.'
_publ_section_title
;
 Report on the sixth blind test of organic crystal structure prediction
 methods
;
_journal_issue                   4
_journal_name_full
'Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials'
_journal_page_first              439
_journal_page_last               459
_journal_paper_doi               10.1107/S2052520616007447
_journal_volume                  72
_journal_year                    2016
_chemical_formula_sum            'C21 H17 Cl2 N O2'
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 115.95599
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   10.552
_cell_length_b                   12.633
_cell_length_c                   17.21
_cell_volume                     2062.742
_cod_data_source_file            XXIII-1_Hofmann.cif
_cod_data_source_block           29_E-926.623_____d_____1.24
_cod_original_cell_volume        2062.7417
_cod_original_sg_symbol_H-M      'P 21/c'
_tcod_database_code              20004697
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 0.84390 0.37582 1.32452
C2 C 0.91192 0.46618 1.31278
C3 C 0.94175 0.47117 1.24171
C4 C 0.90519 0.39072 1.18074
C5 C 0.83808 0.30166 1.19326
C6 C 0.80821 0.29413 1.26393
Cl7 Cl 0.80305 0.36467 1.41323
Cl8 Cl 0.95840 0.57310 1.38603
C9 C 0.93520 0.39991 1.10259
C10 C 0.80720 0.44877 1.02398
C11 C 0.77454 0.55883 1.04499
C12 C 0.84734 0.64702 1.03739
C13 C 0.82140 0.74812 1.05943
C14 C 0.72170 0.76426 1.09210
C15 C 0.64500 0.67559 1.09719
C16 C 0.67178 0.57551 1.07380
N17 N 0.70034 0.86792 1.11532
C18 C 0.63818 0.90648 1.16802
C19 C 0.62926 0.84157 1.23168
C20 C 0.56775 0.87827 1.28385
C21 C 0.51461 0.98084 1.27356
C22 C 0.52567 1.04652 1.21224
C23 C 0.58787 1.01188 1.15918
C24 C 0.60057 1.08372 1.09479
O25 O 0.66284 1.07127 1.05137
O26 O 0.53124 1.17650 1.08485
H27 H 0.99382 0.54176 1.23169
H28 H 0.80816 0.23678 1.14589
H29 H 0.75507 0.22263 1.27132
H30 H 0.96024 0.32135 1.08502
H31 H 1.02979 0.44863 1.11763
H32 H 0.71488 0.39647 1.00534
H33 H 0.82979 0.45158 0.96720
H34 H 0.92799 0.63633 1.01376
H35 H 0.88213 0.81599 1.05330
H36 H 0.55991 0.68479 1.11733
H37 H 0.61119 0.50736 1.07922
H38 H 0.72522 0.92472 1.08370
H39 H 0.67571 0.76163 1.24375
H40 H 0.56203 0.82601 1.33337
H41 H 0.46597 1.00986 1.31449
H42 H 0.48399 1.12744 1.20714
H43 H 0.54720 1.21460 1.04227
